CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'

Energy calculated at HF/6-311G*

	hartrees
Energy at 0K	-655.295753
Energy at 298.15K	-655.308140
Nuclear repulsion energy	283.316012

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	2949	38.21
2	A'	3235	2926	72.45
3	A'	3198	2893	32.96
4	A'	3174	2871	27.53
5	A'	3170	2867	70.07
6	A'	3159	2857	13.08
7	A'	1645	1488	7.43
8	A'	1635	1479	0.00
9	A'	1627	1471	2.33
10	A'	1624	1469	0.22
11	A'	1621	1466	0.25
12	A'	1557	1408	0.04
13	A'	1551	1403	5.09
14	A'	1511	1367	23.15
15	A'	1448	1310	19.66
16	A'	1373	1242	12.79
17	A'	1222	1105	1.84
18	A'	1130	1022	0.15
19	A'	1120	1013	4.31
20	A'	1082	978	0.01
21	A'	968	876	1.94
22	A'	784	709	72.57
23	A'	482	436	3.79
24	A'	367	332	1.38
25	A'	277	250	2.21
26	A'	125	113	1.73
27	A"	3320	3002	28.28
28	A"	3238	2929	135.11
29	A"	3230	2921	26.50
30	A"	3198	2892	15.90
31	A"	3176	2873	2.51
32	A"	1633	1477	7.19
33	A"	1457	1318	0.75
34	A"	1451	1312	1.04
35	A"	1407	1272	0.35
36	A"	1334	1207	0.36
37	A"	1217	1101	1.30
38	A"	1053	952	0.02
39	A"	911	824	0.74
40	A"	815	737	0.09
41	A"	785	710	2.92
42	A"	265	240	0.01
43	A"	161	146	0.62
44	A"	111	100	0.26
45	A"	73	66	1.72

Unscaled Zero Point Vibrational Energy (zpe) 35589.5 cm^-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 32187.2 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/6-311G*

A	B	C
0.50578	0.02627	0.02555

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.495	0.110	0.000
Cl2	-2.441	1.646	0.000
C3	0.000	0.374	0.000
C4	0.801	-0.930	0.000
C5	2.312	-0.696	0.000
C6	3.115	-1.995	0.000
H7	4.182	-1.797	0.000
H8	-1.809	-0.431	0.878
H9	-1.809	-0.431	-0.878
H10	0.256	0.968	-0.871
H11	0.256	0.968	0.871
H12	0.530	-1.524	0.870
H13	0.530	-1.524	-0.870
H14	2.584	-0.102	0.869
H15	2.584	-0.102	-0.869
H16	2.893	-2.597	0.876
H17	2.893	-2.597	-0.876

Atom - Atom Distances (Å)

	C1	Cl2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17
C1		1.8039	1.5179	2.5204	3.8912	5.0675	5.9885	1.0787	1.0787	2.1359	2.1359	2.7440	2.7440	4.1762	4.1762	5.2295	5.2295
Cl2	1.8039		2.7524	4.1405	5.2985	6.6422	7.4641	2.3422	2.3422	2.9141	2.9141	4.4312	4.4312	5.3911	5.3911	6.8714	6.8714
C3	1.5179	2.7524		1.5298	2.5475	3.9130	4.7117	2.1665	2.1665	1.0854	1.0854	2.1544	2.1544	2.7679	2.7679	4.2379	4.2379
C4	2.5204	4.1405	1.5298		1.5286	2.5471	3.4902	2.7992	2.7992	2.1582	2.1582	1.0886	1.0886	2.1493	2.1493	2.8147	2.8147
C5	3.8912	5.2985	2.5475	1.5286		1.5265	2.1699	4.2222	4.2222	2.7848	2.7848	2.1490	2.1490	1.0876	1.0876	2.1717	2.1717
C6	5.0675	6.6422	3.9130	2.5471	1.5265		1.0850	5.2407	5.2407	4.2082	4.2082	2.7677	2.7677	2.1488	2.1488	1.0861	1.0861
H7	5.9885	7.4641	4.7117	3.4902	2.1699	1.0850		6.2075	6.2075	4.8801	4.8801	3.7639	3.7639	2.4859	2.4859	1.7516	1.7516
H8	1.0787	2.3422	2.1665	2.7992	4.2222	5.2407	6.2075		1.7569	3.0475	2.4953	2.5824	3.1188	4.4061	4.7401	5.1770	5.4663
H9	1.0787	2.3422	2.1665	2.7992	4.2222	5.2407	6.2075	1.7569		2.4953	3.0475	3.1188	2.5824	4.7401	4.4061	5.4663	5.1770
H10	2.1359	2.9141	1.0854	2.1582	2.7848	4.2082	4.8801	3.0475	2.4953		1.7420	3.0532	2.5078	3.0976	2.5624	4.7659	4.4340
H11	2.1359	2.9141	1.0854	2.1582	2.7848	4.2082	4.8801	2.4953	3.0475	1.7420		2.5078	3.0532	2.5624	3.0976	4.4340	4.7659
H12	2.7440	4.4312	2.1544	1.0886	2.1490	2.7677	3.7639	2.5824	3.1188	3.0532	2.5078		1.7409	2.4984	3.0445	2.5948	3.1279
H13	2.7440	4.4312	2.1544	1.0886	2.1490	2.7677	3.7639	3.1188	2.5824	2.5078	3.0532	1.7409		3.0445	2.4984	3.1279	2.5948
H14	4.1762	5.3911	2.7679	2.1493	1.0876	2.1488	2.4859	4.4061	4.7401	3.0976	2.5624	2.4984	3.0445		1.7388	2.5131	3.0599
H15	4.1762	5.3911	2.7679	2.1493	1.0876	2.1488	2.4859	4.7401	4.4061	2.5624	3.0976	3.0445	2.4984	1.7388		3.0599	2.5131
H16	5.2295	6.8714	4.2379	2.8147	2.1717	1.0861	1.7516	5.1770	5.4663	4.7659	4.4340	2.5948	3.1279	2.5131	3.0599		1.7526
H17	5.2295	6.8714	4.2379	2.8147	2.1717	1.0861	1.7516	5.4663	5.1770	4.4340	4.7659	3.1279	2.5948	3.0599	2.5131	1.7526

picture of Pentane, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C4	111.581	C1	C3	H10	109.136
C1	C3	H11	109.136	Cl2	C1	C3	111.618
Cl2	C1	H8	105.927	Cl2	C1	H9	105.927
C3	C1	H8	111.985	C3	C1	H9	111.985
C3	C4	C5	112.807	C3	C4	H12	109.579
C3	C4	H13	109.579	C4	C3	H10	110.062
C4	C3	H11	110.062	C4	C5	C6	112.969
C4	C5	H14	109.323	C4	C5	H15	109.323
C5	C4	H12	109.236	C5	C4	H13	109.236
C5	C6	H7	111.257	C5	C6	H16	111.338
C5	C6	H17	111.338	C6	C5	H14	109.427
C6	C5	H15	109.427	H7	C6	H16	107.567
H7	C6	H17	107.567	H8	C1	H9	109.043
H10	C3	H11	106.736	H12	C4	H13	106.186
H14	C5	H15	106.143	H16	C6	H17	107.577

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)

Number	Element	Mulliken	CHELPG	ESP
1	C	-0.433	0.019	-0.180
2	Cl	-0.151	-0.255	-0.226
3	C	-0.409	0.118	0.189
4	C	-0.409	0.000	-0.036
5	C	-0.402	0.222	0.262
6	C	-0.613	-0.180	-0.271
7	H	0.213	0.039	0.063
8	H	0.257	0.069	0.127
9	H	0.257	0.069	0.127
10	H	0.229	-0.015	-0.017
11	H	0.229	-0.015	-0.017
12	H	0.205	-0.016	-0.008
13	H	0.205	-0.016	-0.008
14	H	0.205	-0.052	-0.059
15	H	0.205	-0.052	-0.059
16	H	0.205	0.032	0.055
17	H	0.205	0.032	0.055

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	1.768	-2.045	0.000	2.703
CHELPG
AIM
ESP	1.734	-2.100	0.000	2.724

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-52.376	5.079	0.000
y	5.079	-50.829	0.000
z	0.000	0.000	-46.398

Traceless
	x	y	z
x	-3.763	5.079	0.000
y	5.079	-1.442	0.000
z	0.000	0.000	5.205

Polar
3z²-r²	10.410
x²-y²	-1.547
xy	5.079
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.741	-1.992	0.000
y	-1.992	10.048	0.000
z	0.000	0.000	7.786

<r²> (average value of r²) Å²

<r²>	404.975
(<r²>)^1/2	20.124

All results from a given calculation for C₅H₁₁Cl (Pentane, 1-chloro-)

using model chemistry: HF/6-311G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C5H11Cl (Pentane, 1-chloro-)

using model chemistry: HF/6-311G*

States and conformations

All results from a given calculation for C₅H₁₁Cl (Pentane, 1-chloro-)